5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione

C21H25N3O3 — CID 3831481

IUPAC5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)C(=Cc2cn(CC)c3ccccc23)C1=O
InChIInChI=1S/C21H25N3O3/c1-3-5-6-9-12-24-20(26)17(19(25)22-21(24)27)13-15-14-23(4-2)18-11-8-7-10-16(15)18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,25,27)
InChIKeyMFAAFPIQUBWCSL-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.70
Rot. Bonds7

About 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione

5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3831481) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
PubChem CID3831481
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
SMILESCCCCCCN1C(=O)NC(=O)C(=Cc2cn(CC)c3ccccc23)C1=O
InChIInChI=1S/C21H25N3O3/c1-3-5-6-9-12-24-20(26)17(19(25)22-21(24)27)13-15-14-23(4-2)18-11-8-7-10-16(15)18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,25,27)
InChIKeyMFAAFPIQUBWCSL-UHFFFAOYSA-N
XLogP3.70
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
1-ethyl-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3249351
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 4258236
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2940005
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126149506
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126396978
1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1416845

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione (CID 3831481) is 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione is CCCCCCN1C(=O)NC(=O)C(=Cc2cn(CC)c3ccccc23)C1=O.
What is the InChIKey of 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MFAAFPIQUBWCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-5-6-9-12-24-20(26)17(19(25)22-21(24)27)13-15-14-23(4-2)18-11-8-7-10-16(15)18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,25,27).
What are the key properties of 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione?
5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 367.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3831481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).